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Coformycin

AlkaPlorer ID: AK012171

Synonym: None

IUPAC Name: (2R,3R,4S,5R)-2-[(8R)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Structure

SMILES: OC[C@H]1O[C@@H](N2C=NC3=C2N=CNC[C@H]3O)[C@H](O)[C@@H]1O

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InChI: InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1

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InChIKey: YOOVTUPUBVHMPG-LODYRLCVSA-N

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Properties Information

Molecule Weight: 284.27200000000005

TPSA？: 132.36

MolLogP？: -2.208999999999999

Number of H-Donors: 5

Number of H-Acceptors: 9

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Adenosine deaminase Ki 0.01 nM 10.1021/jm0304257
Bos taurus Adenosine deaminase Ki 1000000000.0 nM 10.1021/jm00100a025
Bos taurus Adenosine deaminase Ki nan nM 10.1021/jm00369a008
Homo sapiens Adenosine deaminase Ki 0.0001 nM 10.1016/j.bmcl.2012.09.053
Homo sapiens Adenosine deaminase Ki 0.01 nM 10.1016/j.ejmech.2021.113877
Homo sapiens Adenosine deaminase Ki 0.01 nM 10.1021/jm00364a022
Homo sapiens Adenosine deaminase Ki 0.1 nM 10.1021/jm00144a002
Homo sapiens Adenosine deaminase Ki 0.11 nM 10.1021/acs.jmedchem.9b00182
Homo sapiens Adenosine deaminase Ki 13.9 nM 10.1021/acs.jmedchem.9b00182
Homo sapiens AMP deaminase 3 Ki 3000.0 nM 10.1021/jm000355t
Plasmodium falciparum Adenosine deaminase Ki 0.08 nM 10.1021/acs.jmedchem.9b00182
Plasmodium falciparum Adenosine deaminase Ki 0.25 nM 10.1021/acs.jmedchem.9b00182
Plasmodium falciparum Adenosine deaminase Ki 0.68 nM 10.1021/acs.jmedchem.9b00182
None ADMET Binding energy 15.0 kCal mol-1 10.1021/jm00378a021

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT023565 O=C1CN=CNc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)[C@H](O)[C@@H]1O enzymemap_3193
AKRT023571 O=C1CNC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O 8-OXOCOFORMYCIN-REDUCTASE-RXN
AKRT024843 OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)[C@H](O)[C@@H]1O>>O=C1CN=CNc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O enzymemap_3193